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III.G.10.b.

Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)

Choose the bonds for HO2- (Hydroperoxy anion)
Species Name Level
HO2- Hydroperoxy anion HF/6-31G*
Select two atoms.
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atom number atom type x () y () z () Atom1 Atom2 atom number
1 O 0.0 0.0 0.0 1
2 O 0.0 0.0 0.0 2
3 H 0.0 0.0 0.0 3